HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21/c (14) | 8.070 | 8.801 | 26.578 | 90.00 | 101.19 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.677 | 8.401 | 26.559 | 90.00 | 101.26 | 90.00 | -1219.795 eV | 1.59% | Download CIF |
| MACE-OFF | P21/c (14) | 8.027 | 8.738 | 26.385 | 90.00 | 101.60 | 90.00 | -161687.361 kJ/mol | 0.37% | Download CIF |
| UMA Best | P21/c (14) | 8.076 | 8.805 | 26.603 | 90.00 | 101.18 | 90.00 | -1215.545 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.802 | 8.525 | 26.809 | 90.00 | 100.34 | 90.00 | -1218.983 eV | 1.30% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.037 | 8.479 | 26.597 | 90.00 | 100.70 | 90.00 | -161687.262 kJ/mol | 0.73% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.037 | 8.710 | 27.045 | 90.00 | 100.62 | 90.00 | -1215.362 eV | 0.59% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.